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import numpy as np
from ase import Atoms
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms, FixBondLength
from ase.db import connect
from ase.io import read
from ase.build import molecule
from ase.test import must_raise
for name in ['y2.json', 'y2.db']:
c = connect(name)
print(name, c)
id = c.reserve(abc=7)
c.delete([d.id for d in c.select(abc=7)])
id = c.reserve(abc=7)
assert c[id].abc == 7
a = c.get_atoms(id)
c.write(Atoms())
ch4 = molecule('CH4', calculator=EMT())
ch4.constraints = [FixAtoms(indices=[1]),
FixBondLength(0, 2)]
f1 = ch4.get_forces()
print(f1)
c.delete([d.id for d in c.select(C=1)])
chi = np.array([1 + 0.5j, 0.5])
id = c.write(ch4, data={'1-butyne': 'bla-bla', 'chi': chi})
row = c.get(id)
print(row.data['1-butyne'], row.data.chi)
assert (row.data.chi == chi).all()
assert len(c.get_atoms(C=1).constraints) == 2
f2 = c.get(C=1).forces
assert abs(f2.sum(0)).max() < 1e-14
f3 = c.get_atoms(C=1).get_forces()
assert abs(f1 - f3).max() < 1e-14
a = read(name + '@id=' + str(id))[0]
f4 = a.get_forces()
assert abs(f1 - f4).max() < 1e-14
with must_raise(ValueError):
c.update(id, abc={'a': 42})
c.update(id, grr='hmm')
row = c.get(C=1)
assert row.id == id
assert (row.data.chi == chi).all()
with must_raise(ValueError):
c.write(ch4, foo=['bar', 2])
with must_raise(ValueError):
c.write(Atoms(), pi='3.14')
# Make sure deleting a single sey works:
id = c.write(Atoms(), key=7)
c.update(id, delete_keys=['key'])
assert 'key' not in c[id]
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